Global optimization of cholic acid aggregates

Balázs Jójárt, Béla Viskolcz, Mihalj Poša, Szilard N. Fejer

Research output: Article

6 Citations (Scopus)

Abstract

In spite of recent investigations into the potential pharmaceutical importance of bile acids as drug carriers, the structure of bile acid aggregates is largely unknown. Here, we used global optimization techniques to find the lowest energy configurations for clusters composed between 2 and 10 cholate molecules, and evaluated the relative stabilities of the global minima. We found that the energetically most preferred geometries for small aggregates are in fact reverse micellar arrangements, and the classical micellar behaviour (efficient burial of hydrophobic parts) is achieved only in systems containing more than five cholate units. Hydrogen bonding plays a very important part in keeping together the monomers, and among the size range considered, the most stable structure was found to be the decamer, having 17 hydrogen bonds. Molecular dynamics simulations showed that the decamer has the lowest dissociation propensity among the studied aggregation numbers.

Original languageEnglish
Article number144302
JournalJournal of Chemical Physics
Volume140
Issue number14
DOIs
Publication statusPublished - ápr. 14 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Global optimization of cholic acid aggregates'. Together they form a unique fingerprint.

  • Cite this